1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

C28H33N7O2 — CID 138553997

IUPAC1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)(C)c1cccc(-n2c3nc(Nc4ccc5c(c4)CC(O)NC5(C)C)ncc3c(=O)n2C2CC2)n1
InChIInChI=1S/C28H33N7O2/c1-27(2,3)21-7-6-8-22(31-21)35-24-19(25(37)34(35)18-10-11-18)15-29-26(32-24)30-17-9-12-20-16(13-17)14-23(36)33-28(20,4)5/h6-9,12-13,15,18,23,33,36H,10-11,14H2,1-5H3,(H,29,30,32)
InChIKeyWQPJTMDJUBFEHU-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.05
Rot. Bonds4

About 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138553997) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138553997
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)(C)c1cccc(-n2c3nc(Nc4ccc5c(c4)CC(O)NC5(C)C)ncc3c(=O)n2C2CC2)n1
InChIInChI=1S/C28H33N7O2/c1-27(2,3)21-7-6-8-22(31-21)35-24-19(25(37)34(35)18-10-11-18)15-29-26(32-24)30-17-9-12-20-16(13-17)14-23(36)33-28(20,4)5/h6-9,12-13,15,18,23,33,36H,10-11,14H2,1-5H3,(H,29,30,32)
InChIKeyWQPJTMDJUBFEHU-UHFFFAOYSA-N
XLogP4.05
TPSA109.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Launch Full Analysis

Related Compounds

1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
CID 138536507
1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536304
2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 155193376
2-cyclopropyl-1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138538338
2-cyclopropyl-1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537235
2-cyclopropyl-1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537368
1-(6-acetyl-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536869
2-cyclopropyl-1-[6-[methyl(propan-2-yl)amino]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536828
1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536062
2-cyclopropyl-1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536457
2-cyclopropyl-1-(6-propan-2-yloxy-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536155
1-(6-tert-butyl-2-pyridinyl)-6-(2,3-dihydro-1H-indol-5-ylamino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138536197

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (CID 138553997) is 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(C)c1cccc(-n2c3nc(Nc4ccc5c(c4)CC(O)NC5(C)C)ncc3c(=O)n2C2CC2)n1.
What is the InChIKey of 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is WQPJTMDJUBFEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-27(2,3)21-7-6-8-22(31-21)35-24-19(25(37)34(35)18-10-11-18)15-29-26(32-24)30-17-9-12-20-16(13-17)14-23(36)33-28(20,4)5/h6-9,12-13,15,18,23,33,36H,10-11,14H2,1-5H3,(H,29,30,32).
What are the key properties of 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?
1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 499.62 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138553997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).